CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186005_p7 (100581)

Formula C₃₁H₅₂N₉O₉

MW 694.81

InChIKey DRCNRVYVCHHIJP-QFVXZWHXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 18

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.66

logP -0.266

PSA 342.4

MR 182.342

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.28962

PM7_Total_Energy_ev -8839.7759

PM7_Electronic_Energy_ev -115316.66798

PM7_Dipole_Debye 29.17059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev -3.081

PM7_COSMO_Area_square_ang 539.5

PM7_COSMO_Volue_cubic_ang 787.17

PM7_Electron_Affinity_ev 3.081

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -6.6725

PM7_Electronigativity_ev 6.6725

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 6.198281532785744

OPENEYE_Name (4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CCC(=O)O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/p+1/fC31H52N9O9/h32-33,36-40H,34-35H2/q+1

InChI_3D 1S/C31H52N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,36,41H,3-7,12-16,32-35H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)/p+2/t20-,21-,22-,23-,25-/m0/s1

AuxInfo 1/1/N:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,45,48,42,43,41,44,46,49/E:(1,2)(8,9)(10,11)(34,35)(42,43)(48,49)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;s17;;;s19;s19;s20;s20;s21;s7s18;s8s23;s9s22;s10;s12s16;s14s15s29;d13s24;s13;s13;s25;s27;s9s26;s8s28;s7s29;s10s30;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s47;s32;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.366,-1.366,0;-7.9641,-.134,0;-5.7321,-1,0;-1.5,-2.866,0;-6.8301,-3.366,0;1,-2,0;-10.3301,3.6961,0;-3.5,-3.866,0;-2.5,-4.866,0;0,-1,0;-5.9641,-2.866,0;-5.0981,-2.366,0;-5.866,1.232,0;-9.8301,1.0981,0;-5,1.732,0;-6.7321,.732,0;-9.3301,.232,0;-10.3301,1.9641,0;-4.134,2.2321,0;-4.2321,-1.866,0;-8.8301,-.634,0;-6.2321,-.134,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-10.8301,2.8301,0;-10.8301,4.5622,0;-9.3301,3.6961,0;-3.268,2.7321,0;-8.3301,-1.5,0;-4.7321,-1,0;-7.0981,-.634,0;-2.5,-1.866,0;-1,-2,0;-3.366,-.366,0;-7.9641,.866,0;-6.2321,-1.866,0;-1,-3.7321,0;-6.8301,-4.366,0;1.5,-2.866,0;0,3.0104,0;-7.6962,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-4.366,0;-3.5,-3.366,0;-4,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;.5,-1,0;-.5,-1,0;-5.7141,-3.299,0;-6.2141,-2.433,0;-4.8481,-2.799,0;-5.3481,-1.933,0;-5.616,.799,0;-6.116,1.6651,0;-9.3971,1.3481,0;-10.2631,.8481,0;-5.25,2.1651,0;-4.75,1.299,0;-7.1651,.482,0;-6.9821,1.1651,0;-9.7631,-.018,0;-8.8971,.482,0;-10.7631,1.7141,0;-9.8971,2.2141,0;-4.384,2.6651,0;-3.884,1.799,0;-3.9821,-2.299,0;-9.2631,-.884,0;-5.799,.116,0;-3,-2.866,0;0,-2.5,0;-2,-3.866,0;-11.3301,4.5622,0;-10.5801,4.9952,0;-9.0801,4.1292,0;-9.0801,3.2631,0;-3.518,3.1651,0;-3.018,2.299,0;-8.7631,-1.75,0;-7.8971,-1.25,0;-4.4821,-.567,0;-7.0981,-1.134,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-11.3301,2.8301,0;-2.8349,2.9821,0;-8.0801,-1.933,0;

Duplicates ChEBI186005_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.sdf

Formula	C₃₁H₅₂N₉O₉
MW	694.81
InChIKey	DRCNRVYVCHHIJP-QFVXZWHXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	18
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.66
logP	-0.266
PSA	342.4
MR	182.342
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.28962
PM7_Total_Energy_ev	-8839.7759
PM7_Electronic_Energy_ev	-115316.66798
PM7_Dipole_Debye	29.17059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	-3.081
PM7_COSMO_Area_square_ang	539.5
PM7_COSMO_Volue_cubic_ang	787.17
PM7_Electron_Affinity_ev	3.081
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-6.6725
PM7_Electronigativity_ev	6.6725
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	6.198281532785744
OPENEYE_Name	(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CCC(=O)O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C31H51N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36)/p+1/fC31H52N9O9/h32-33,36-40H,34-35H2/q+1
InChI_3D	1S/C31H52N9O9/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35/h8-11,17,20-23,25,36,41H,3-7,12-16,32-35H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)/p+2/t20-,21-,22-,23-,25-/m0/s1
AuxInfo	1/1/N:14,15,19,21,20,23,22,1,2,3,4,18,17,25,24,16,31,5,6,27,28,26,30,11,29,8,9,7,10,12,13,35,36,33,34,32,38,37,40,39,47,45,48,42,43,41,44,46,49/E:(1,2)(8,9)(10,11)(34,35)(42,43)(48,49)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;s5;s11;s17;;;s19;s19;s20;s20;s21;s7s18;s8s23;s9s22;s10;s12s16;s14s15s29;d13s24;s13;s13;s25;s27;s9s26;s8s28;s7s29;s10s30;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s47;s32;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.366,-1.366,0;-7.9641,-.134,0;-5.7321,-1,0;-1.5,-2.866,0;-6.8301,-3.366,0;1,-2,0;-10.3301,3.6961,0;-3.5,-3.866,0;-2.5,-4.866,0;0,-1,0;-5.9641,-2.866,0;-5.0981,-2.366,0;-5.866,1.232,0;-9.8301,1.0981,0;-5,1.732,0;-6.7321,.732,0;-9.3301,.232,0;-10.3301,1.9641,0;-4.134,2.2321,0;-4.2321,-1.866,0;-8.8301,-.634,0;-6.2321,-.134,0;-2.5,-2.866,0;0,-2,0;-2.5,-3.866,0;-10.8301,2.8301,0;-10.8301,4.5622,0;-9.3301,3.6961,0;-3.268,2.7321,0;-8.3301,-1.5,0;-4.7321,-1,0;-7.0981,-.634,0;-2.5,-1.866,0;-1,-2,0;-3.366,-.366,0;-7.9641,.866,0;-6.2321,-1.866,0;-1,-3.7321,0;-6.8301,-4.366,0;1.5,-2.866,0;0,3.0104,0;-7.6962,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5,-4.366,0;-3.5,-3.366,0;-4,-3.866,0;-2,-4.866,0;-3,-4.866,0;-2.5,-5.366,0;.5,-1,0;-.5,-1,0;-5.7141,-3.299,0;-6.2141,-2.433,0;-4.8481,-2.799,0;-5.3481,-1.933,0;-5.616,.799,0;-6.116,1.6651,0;-9.3971,1.3481,0;-10.2631,.8481,0;-5.25,2.1651,0;-4.75,1.299,0;-7.1651,.482,0;-6.9821,1.1651,0;-9.7631,-.018,0;-8.8971,.482,0;-10.7631,1.7141,0;-9.8971,2.2141,0;-4.384,2.6651,0;-3.884,1.799,0;-3.9821,-2.299,0;-9.2631,-.884,0;-5.799,.116,0;-3,-2.866,0;0,-2.5,0;-2,-3.866,0;-11.3301,4.5622,0;-10.5801,4.9952,0;-9.0801,4.1292,0;-9.0801,3.2631,0;-3.518,3.1651,0;-3.018,2.299,0;-8.7631,-1.75,0;-7.8971,-1.25,0;-4.4821,-.567,0;-7.0981,-1.134,0;-2.067,-1.616,0;-1.25,-1.567,0;-.433,3.2604,0;-11.3301,2.8301,0;-2.8349,2.9821,0;-8.0801,-1.933,0;
Duplicates	ChEBI186005_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186005_p7.sdf